4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one

C19H13ClN2O5S — CID 46793844

IUPAC4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one
SMILESO=c1cc(CSc2nnc(COc3ccc(Cl)cc3)o2)c2ccc(O)cc2o1
InChIInChI=1S/C19H13ClN2O5S/c20-12-1-4-14(5-2-12)25-9-17-21-22-19(27-17)28-10-11-7-18(24)26-16-8-13(23)3-6-15(11)16/h1-8,23H,9-10H2
InChIKeyNSRUFYHUEPYENF-UHFFFAOYSA-N
MW416.84 g/mol
LogP4.41
Rot. Bonds6

About 4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one

4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one (PubChem CID 46793844) has the molecular formula C19H13ClN2O5S and a molecular weight of 416.84 g/mol. Its IUPAC name is 4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one
PubChem CID46793844
Molecular FormulaC19H13ClN2O5S
Molecular Weight416.84 g/mol
Exact Mass416.02
IUPAC Name4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one
SMILESO=c1cc(CSc2nnc(COc3ccc(Cl)cc3)o2)c2ccc(O)cc2o1
InChIInChI=1S/C19H13ClN2O5S/c20-12-1-4-14(5-2-12)25-9-17-21-22-19(27-17)28-10-11-7-18(24)26-16-8-13(23)3-6-15(11)16/h1-8,23H,9-10H2
InChIKeyNSRUFYHUEPYENF-UHFFFAOYSA-N
XLogP4.41
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one with MolForge

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Related Compounds

4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 31635262
4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one
CID 138993163
3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 30173721
4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one
CID 102630516
methyl 5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]furan-3-carboxylate
CID 167912762
6-chloro-4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 42088176
1-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78763812
2-[(4-chlorophenoxy)methyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 134093044
2-[(4-chlorophenyl)methylsulfanyl]-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 92644685
2-[(4-chlorophenoxy)methyl]-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 38834490
ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 43037056
7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one
CID 7152429

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one?
The IUPAC name of 4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one (CID 46793844) is 4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one?
The canonical SMILES for 4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one is O=c1cc(CSc2nnc(COc3ccc(Cl)cc3)o2)c2ccc(O)cc2o1.
What is the InChIKey of 4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one?
The InChIKey is NSRUFYHUEPYENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O5S/c20-12-1-4-14(5-2-12)25-9-17-21-22-19(27-17)28-10-11-7-18(24)26-16-8-13(23)3-6-15(11)16/h1-8,23H,9-10H2.
What are the key properties of 4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one?
4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one has a molecular weight of 416.84 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 46793844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).